ID: ALA4793080

Max Phase: Preclinical

Molecular Formula: C67H74N14O21S2

Molecular Weight: 1475.54

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCn1cc(CCCC(=O)Nc2nc(-c3ccc(O)cc3O)cs2)nn1)C(=O)N[C@H](CC(=O)O)C(=O)NCCCCCC(=O)N[C@@H](CSC1CC(=O)N(c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C1=O)C(=O)O

Standard InChI:  InChI=1S/C67H74N14O21S2/c68-65(69)71-22-7-9-44(74-61(96)46(29-58(92)93)72-53(86)11-3-5-23-80-31-34(78-79-80)8-6-12-55(88)77-66-76-47(32-104-66)39-17-14-36(82)25-49(39)85)60(95)75-45(28-57(90)91)59(94)70-21-4-1-2-10-54(87)73-48(63(98)99)33-103-52-30-56(89)81(62(52)97)35-13-18-41-40(24-35)64(100)102-67(41)42-19-15-37(83)26-50(42)101-51-27-38(84)16-20-43(51)67/h13-20,24-27,31-32,44-46,48,52,82-85H,1-12,21-23,28-30,33H2,(H,70,94)(H,72,86)(H,73,87)(H,74,96)(H,75,95)(H,90,91)(H,92,93)(H,98,99)(H4,68,69,71)(H,76,77,88)/t44-,45-,46-,48+,52?/m1/s1

Standard InChI Key:  OSMPQLXEZGNBDA-JBHNSPMSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1475.54

Molecular Weight (Monoisotopic): 1474.4594

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Catalano M, Bassi G, Rotondi G, Khettabi L, Dichiara M, Murer P, Scheuermann J, Soler-Lopez M, Neri D..  (2021)  Discovery, affinity maturation and multimerization of small molecule ligands against human tyrosinase and tyrosinase-related protein 1.,  12  (3.0): [PMID:34041485] [10.1039/D0MD00310G]

Source

Source(1):

• Scientific Literature